5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol

C13H16N4O3 — CID 12849769

IUPAC5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIInChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyHWBPOLWLLFXEJY-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.95
Rot. Bonds4

About 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol (PubChem CID 12849769) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
PubChem CID12849769
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIInChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyHWBPOLWLLFXEJY-UHFFFAOYSA-N
XLogP0.95
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol (CID 12849769) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol is COc1cc(Cc2cnc(N)nc2N)cc(O)c1OC.
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol?
The InChIKey is HWBPOLWLLFXEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol?
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol has a molecular weight of 276.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol is sourced from PubChem (CID 12849769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).